
 CHEMBL210191

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.9298    1.7810   -1.9680 C   0  0  0  0  0
    3.2094    1.2889   -1.4737 N   0  0  0  0  0
    3.2455    1.2510   -0.0075 C   0  0  0  0  0
    4.5771    0.6856    0.4910 C   0  0  0  0  0
    4.5979    1.0770    1.9702 C   0  0  0  0  0
    3.7840    2.2862    2.0403 N   0  0  0  0  0
    3.1987    2.6036    0.7385 C   0  0  0  0  0
    4.0605    3.3163    2.9102 C   0  0  0  0  0
    3.7289    4.5705    2.5480 N   0  0  0  0  0
    3.9812    5.5975    3.4102 C   0  0  0  0  0
    4.5525    5.4652    4.6708 C   0  0  0  0  0
    4.8728    4.1527    5.0313 C   0  0  0  0  0
    4.6269    3.0855    4.1581 C   0  0  0  0  0
    4.7941    6.5614    5.5714 N   0  0  0  0  0
    4.5219    7.9041    5.2573 C   0  0  0  0  0
    4.0933    8.3394    4.1906 O   0  0  0  0  0
    4.7771    8.8977    6.3202 C   0  0  0  0  0
    5.2935    8.4836    7.5318 C   0  0  0  0  0
    5.5492    9.3905    8.5675 C   0  0  0  0  0
    5.2685   10.7597    8.4036 C   0  0  0  0  0
    4.7356   11.1677    7.1649 C   0  0  0  0  0
    4.4980   10.2527    6.1313 C   0  0  0  0  0
    5.5163   11.7359    9.4892 C   0  0  0  0  0
    5.2566   11.4176   10.8357 C   0  0  0  0  0
    5.4872   12.3419   11.8616 C   0  0  0  0  0
    5.9743   13.6081   11.5561 C   0  0  0  0  0
    6.2377   13.9545   10.2357 C   0  0  0  0  0
    6.0151   13.0238    9.2142 C   0  0  0  0  0
    6.2499   14.7481   12.8136 Cl  0  0  0  0  0
    5.5550    7.0649    7.6987 C   0  0  0  0  0
    5.3218    6.1712    6.7934 N   0  0  0  0  0
    1.9252    1.7410   -3.0617 H   0  0  0  0  0
    1.7513    2.8196   -1.6725 H   0  0  0  0  0
    1.1013    1.1591   -1.6138 H   0  0  0  0  0
    3.9531    1.8981   -1.8161 H   0  0  0  0  0
    2.4401    0.6014    0.3629 H   0  0  0  0  0
    5.4216    1.1623   -0.0243 H   0  0  0  0  0
    4.6631   -0.3962    0.3490 H   0  0  0  0  0
    4.1414    0.2926    2.5839 H   0  0  0  0  0
    5.6321    1.2286    2.2992 H   0  0  0  0  0
    2.1699    2.9690    0.8306 H   0  0  0  0  0
    3.8031    3.3505    0.2074 H   0  0  0  0  0
    3.6720    6.5514    3.0007 H   0  0  0  0  0
    5.3123    3.9290    5.9992 H   0  0  0  0  0
    4.8651    2.0786    4.4814 H   0  0  0  0  0
    5.9753    9.0293    9.5011 H   0  0  0  0  0
    4.4811   12.2124    6.9899 H   0  0  0  0  0
    4.0867   10.6038    5.1862 H   0  0  0  0  0
    4.8524   10.4445   11.1068 H   0  0  0  0  0
    5.2779   12.0672   12.8920 H   0  0  0  0  0
    6.6174   14.9430    9.9902 H   0  0  0  0  0
    6.2473   13.3202    8.1928 H   0  0  0  0  0
    5.9734    6.7279    8.6620 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 31  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL210191

>  <PubChem CID>
11582824

>  <Formula>
C24H22ClN5O

>  <Molecular Weight>
431.924000

>  <IUPAC Name>
6-(4-chlorophenyl)-2-[6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-3-yl]phthalazin-1-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CNC1CCN(C1)C2=NC=C(C=C2)N3C(=O)C4=C(C=C(C=C4)C5=CC=C(C=C5)Cl)C=N3

>  <Isomeric SMILES>
CN[C@H]1CCN(C1)C2=NC=C(C=C2)N3C(=O)C4=C(C=C(C=C4)C5=CC=C(C=C5)Cl)C=N3

>  <InChI Std. ID>
InChI=1S/C24H22ClN5O/c1-26-20-10-11-29(15-20)23-9-7-21(14-27-23)30-24(31)22-8-4-17(12-18(22)13-28-30)16-2-5-19(25)6-3-16/h2-9,12-14,20,26H,10-11,15H2,1H3/t20-/m0/s1

>  <InChI Key>
DAVBMFYLYDYHHC-FQEVSTJZSA-N

